A Computational Study of the Reactions of Atomic Hydrogen with Fluoromethanes: Kinetics and Product Channels

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This article discusses a computational study of the reactions of atomic hydrogen with fluoromethanes and kinetics and product channels.

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27 p.

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Berry, Rajiv; Ehlers, C. J.; Burgess, Donald R.; Zachariah, Michael Russel, 1957- & Marshall, Paul April 25, 1997.

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This article discusses a computational study of the reactions of atomic hydrogen with fluoromethanes and kinetics and product channels.

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27 p.

Notes

Abstract: Transition states for the H-abstraction, F-abstraction and substitution pathways of the reaction of H with fluoromethanes were characterized at the HF and MP2(FU) levels of theory with the 6–31G(d) basis set. The reaction barrier heights for these pathways were obtained from single point energy calculations using the Gaussian-2 and BAC-MP4 methods. These results were employed to calculate rate constants via transition state theory. The computed rate constants are in good accord with available experimental data, and are discussed in the context of the differing flame suppression chemistries of CH3F, CH2F2, CHF3 and CF4.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/S0009261497002480

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  • Chemical Physics Letters, 1997, Amsterdam: Elsevier Science Ltd., pp. 107-116

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  • Publication Title: Chemical Physics Letters
  • Volume: 269
  • Issue: 1-2
  • Page Start: 107
  • Page End: 116
  • Peer Reviewed: Yes

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  • April 25, 1997

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  • Oct. 2, 2015, 9:40 a.m.

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Berry, Rajiv; Ehlers, C. J.; Burgess, Donald R.; Zachariah, Michael Russel, 1957- & Marshall, Paul. A Computational Study of the Reactions of Atomic Hydrogen with Fluoromethanes: Kinetics and Product Channels, article, April 25, 1997; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725835/: accessed June 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.